Crystallography Open Database

Information card for entry 4106533

Preview

Coordinates	4106533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 Cl2 N4 Ni O4
Calculated formula	C54 H66 Cl2 N4 Ni O4
SMILES	[Ni]12(Cl)(Cl)[n]3cc4CCCOc5ccc(CCCCCCCCc6ccc(OCCCc7c[n]2c(c2[n]1c(c3cc4)cc(c2)c1ccccc1)cc7)cc6)cc5.O(CC)CC.O=CN(C)C
Title of publication	En Route to a Molecular Sheaf: Active Metal Template Synthesis of a [3]Rotaxane with Two Axles Threaded through One Ring
Authors of publication	Hei Man Cheng; David A. Leigh; Francesca Maffei; Paul R. McGonigal; Alexandra M. Z. Slawin; Jhenyi Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12298 - 12303
a	48.61 ± 0.02 Å
b	13.472 ± 0.006 Å
c	15.627 ± 0.007 Å
α	90°
β	92.939 ± 0.01°
γ	90°
Cell volume	10220 ± 8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.3606
Residual factor for significantly intense reflections	0.3104
Weighted residual factors for significantly intense reflections	0.6109
Weighted residual factors for all reflections included in the refinement	0.628
Goodness-of-fit parameter for all reflections included in the refinement	1.889
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106533.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106533.cif
53335	2012-04-19	cif/ Adding structures of 4106533 via cif-deposit CGI script.	4106533.cif